N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide

C16H22N2O3S — CID 98854201

IUPACN-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)NC[C@@H]2CN3CCCC[C@H]3CO2)c1
InChIInChI=1S/C16H22N2O3S/c1-11(19)12-6-15(22-10-12)16(20)17-7-14-8-18-5-3-2-4-13(18)9-21-14/h6,10,13-14H,2-5,7-9H2,1H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyPMUDCZFIZPKPSX-UONOGXRCSA-N
MW322.43 g/mol
LogP1.93
Rot. Bonds4

About N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide

N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide (PubChem CID 98854201) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide
PubChem CID98854201
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)NC[C@@H]2CN3CCCC[C@H]3CO2)c1
InChIInChI=1S/C16H22N2O3S/c1-11(19)12-6-15(22-10-12)16(20)17-7-14-8-18-5-3-2-4-13(18)9-21-14/h6,10,13-14H,2-5,7-9H2,1H3,(H,17,20)/t13-,14+/m0/s1
InChIKeyPMUDCZFIZPKPSX-UONOGXRCSA-N
XLogP1.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide?
The IUPAC name of N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide (CID 98854201) is N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide.
What is the SMILES notation for N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide?
The canonical SMILES for N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide is CC(=O)c1csc(C(=O)NC[C@@H]2CN3CCCC[C@H]3CO2)c1.
What is the InChIKey of N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide?
The InChIKey is PMUDCZFIZPKPSX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11(19)12-6-15(22-10-12)16(20)17-7-14-8-18-5-3-2-4-13(18)9-21-14/h6,10,13-14H,2-5,7-9H2,1H3,(H,17,20)/t13-,14+/m0/s1.
What are the key properties of N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide?
N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-4-acetylthiophene-2-carboxamide is sourced from PubChem (CID 98854201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).